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PrDy4Sc7

Alexandria ALEX

Alex-ID: agm003668032 · Space group: C2/m (#12)

Basic Information

Formula
PrDy4Sc7
Alex-ID
agm003668032
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.03
ų
Cell a
5.5853
Å
Cell b
11.1381
Å
Cell c
6.3588
Å
α angle
84.12
°
β angle
63.95
°
γ angle
75.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy4Sc7
Pr
1.00 · 8.3%
Dy
4.00 · 33.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
0.2662
eV/atom
Corrected total energy
-64.3258
eV
Raw total energy
-64.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.3849
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pr PrDy5 Sc

Computed at

2022-04-20 14:23:40.609001

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003668032).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003668032
data_agm003668032
_cell_length_a     5.58534
_cell_length_b     11.13811
_cell_length_c     6.35883
_cell_angle_alpha  84.12486
_cell_angle_beta   63.94846
_cell_angle_gamma  75.47923
_cell_volume       344.02610
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.63076 0.22522 0.51325 1.00000
  Dy2 Dy 0.36924 0.77478 0.48675 1.00000
  Dy3 Dy 0.72182 0.69336 0.86299 1.00000
  Dy4 Dy 0.27818 0.30664 0.13701 1.00000
  Sc1 Sc 0.79057 0.91861 0.50024 1.00000
  Sc2 Sc 0.20943 0.08139 0.49976 1.00000
  Sc3 Sc 0.04283 0.63081 0.28352 1.00000
  Sc4 Sc 0.95717 0.36919 0.71648 1.00000
  Sc5 Sc 0.35953 0.51446 0.76648 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64047 0.48554 0.23352 1.00000
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